#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302022
loop_
_publ_author_name
'Chelladurai Ganesamoorthy'
'Maravanji S. Balakrishna'
'Joel T. Mague'
_publ_section_title
;
Group 11 Metal Chemistry of a Tetradentate Ligand,
Phenylene-1,4-diaminotetra(phosphonite), p-C6H4[N{P(OC6H4OMe-o)2}2]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3768
_journal_page_last               3782
_journal_paper_doi               10.1021/ic900085e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C66 H66 Cl2 Cu4 I4 N4 O16 P4, 2(C7 H14 Cl N2), 2(C2 H3 N)'
_chemical_formula_sum            'C84 H100 Cl4 Cu4 I4 N10 O16 P4'
_chemical_formula_weight         2533.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.277(1)
_cell_angle_beta                 103.143(1)
_cell_angle_gamma                95.784(1)
_cell_formula_units_Z            1
_cell_length_a                   11.8672(9)
_cell_length_b                   11.9366(9)
_cell_length_c                   18.003(1)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.35
_cell_volume                     2447.6(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX I CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42641
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  0.9521
_exptl_absorpt_correction_T_min  0.8173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.266
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         11706
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0388P)²+3.6833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                8142
_reflns_number_total             11706
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic900085e_si_001_04.cif
_cod_data_source_block           msb394_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2447.7(3)
_cod_database_code               4302022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.5322(16) 0.4467(16) 0.1788(10) 0.0256(14) Uani 0.29 1 d P A 1
Cl3 Cl 0.538(2) 0.434(2) 0.1723(14) 0.027(2) Uani 0.71 1 d P A 2
I2 I 0.72390(3) 0.18259(3) 0.138464(17) 0.02747(9) Uani 1 1 d . A .
I3 I 0.78798(7) 0.49955(7) 0.04901(4) 0.03715(18) Uani 0.71 1 d P A 1
Cl2 Cl 0.7484(9) 0.5034(9) 0.0657(5) 0.070(3) Uani 0.29 1 d P A 2
Cu1 Cu 0.74161(5) 0.41687(5) 0.16609(3) 0.02258(13) Uani 1 1 d . . .
Cu2 Cu 0.60680(4) 0.27648(4) 0.23582(3) 0.02007(12) Uani 1 1 d . A .
P1 P 0.85606(9) 0.48564(9) 0.27887(6) 0.0157(2) Uani 1 1 d . A .
P2 P 0.73109(9) 0.31863(9) 0.34778(6) 0.0147(2) Uani 1 1 d . . .
O1 O 0.8454(2) 0.6127(2) 0.31532(15) 0.0177(6) Uani 1 1 d . . .
O2 O 0.8598(3) 0.7839(3) 0.41869(18) 0.0278(7) Uani 1 1 d . A .
O3 O 0.9965(2) 0.5037(2) 0.28958(16) 0.0200(6) Uani 1 1 d . . .
O4 O 1.1608(3) 0.5914(3) 0.2320(2) 0.0384(9) Uani 1 1 d . A .
O5 O 0.6808(2) 0.3538(2) 0.42249(15) 0.0167(6) Uani 1 1 d . A .
O6 O 0.6090(2) 0.5462(2) 0.38302(17) 0.0224(7) Uani 1 1 d . . .
O7 O 0.8082(2) 0.2213(2) 0.38182(16) 0.0172(6) Uani 1 1 d . A .
O8 O 0.8211(3) 0.2239(3) 0.53090(16) 0.0261(7) Uani 1 1 d . . .
N1 N 0.8433(3) 0.4199(3) 0.35582(18) 0.0150(7) Uani 1 1 d . A .
N2 N 0.4672(3) 0.1657(3) 0.2312(2) 0.0266(9) Uani 1 1 d . . .
C1 C 0.8920(4) 0.7158(4) 0.2998(2) 0.0202(9) Uani 1 1 d . A .
C2 C 0.9294(4) 0.7300(4) 0.2335(3) 0.0277(11) Uani 1 1 d . . .
H2 H 0.9259 0.6665 0.1959 0.033 Uiso 1 1 calc R A .
C3 C 0.9724(4) 0.8393(4) 0.2227(3) 0.0356(12) Uani 1 1 d . A .
H3 H 0.9985 0.8503 0.1776 0.043 Uiso 1 1 calc R . .
C4 C 0.9769(5) 0.9308(4) 0.2776(3) 0.0393(13) Uani 1 1 d . . .
H4 H 1.0045 1.0050 0.2696 0.047 Uiso 1 1 calc R A .
C5 C 0.9413(4) 0.9153(4) 0.3445(3) 0.0325(11) Uani 1 1 d . A .
H5 H 0.9462 0.9786 0.3825 0.039 Uiso 1 1 calc R . .
C6 C 0.8986(4) 0.8080(4) 0.3560(3) 0.0242(10) Uani 1 1 d . . .
C7 C 0.9028(4) 0.8604(4) 0.4874(3) 0.0320(11) Uani 1 1 d . . .
H7A H 0.9883 0.8723 0.4993 0.048 Uiso 1 1 calc R A .
H7B H 0.8771 0.8288 0.5297 0.048 Uiso 1 1 calc R . .
H7C H 0.8729 0.9332 0.4809 0.048 Uiso 1 1 calc R . .
C8 C 1.0556(4) 0.4273(4) 0.2536(2) 0.0230(10) Uani 1 1 d . A .
C9 C 1.0314(4) 0.3117(4) 0.2498(3) 0.0279(11) Uani 1 1 d . . .
H9 H 0.9695 0.2798 0.2695 0.033 Uiso 1 1 calc R A .
C10 C 1.0997(5) 0.2414(5) 0.2163(3) 0.0404(13) Uani 1 1 d . A .
H10 H 1.0839 0.1611 0.2127 0.048 Uiso 1 1 calc R . .
C11 C 1.1888(5) 0.2890(6) 0.1888(3) 0.0461(15) Uani 1 1 d . . .
H11 H 1.2353 0.2411 0.1668 0.055 Uiso 1 1 calc R A .
C12 C 1.2129(5) 0.4056(5) 0.1925(3) 0.0406(14) Uani 1 1 d . A .
H12 H 1.2750 0.4370 0.1728 0.049 Uiso 1 1 calc R . .
C13 C 1.1461(4) 0.4764(5) 0.2251(3) 0.0322(12) Uani 1 1 d . . .
C14 C 1.2402(5) 0.6427(6) 0.1940(4) 0.0616(19) Uani 1 1 d . . .
H14A H 1.3168 0.6175 0.2114 0.092 Uiso 1 1 calc R A .
H14B H 1.2471 0.7256 0.2061 0.092 Uiso 1 1 calc R . .
H14C H 1.2117 0.6207 0.1383 0.092 Uiso 1 1 calc R . .
C15 C 0.5625(3) 0.3664(4) 0.4137(2) 0.0183(9) Uani 1 1 d . . .
C16 C 0.4877(4) 0.2803(4) 0.4274(3) 0.0251(10) Uani 1 1 d . A .
H16 H 0.5152 0.2112 0.4403 0.030 Uiso 1 1 calc R . .
C17 C 0.3714(4) 0.2946(4) 0.4223(3) 0.0317(11) Uani 1 1 d . . .
H17 H 0.3190 0.2358 0.4324 0.038 Uiso 1 1 calc R A .
C18 C 0.3336(4) 0.3949(4) 0.4027(2) 0.0288(11) Uani 1 1 d . A .
H18 H 0.2540 0.4047 0.3986 0.035 Uiso 1 1 calc R . .
C19 C 0.4090(4) 0.4820(4) 0.3886(2) 0.0224(9) Uani 1 1 d . . .
H19 H 0.3812 0.5508 0.3751 0.027 Uiso 1 1 calc R A .
C20 C 0.5250(4) 0.4687(4) 0.3941(2) 0.0182(9) Uani 1 1 d . A .
C21 C 0.5736(4) 0.6498(4) 0.3586(3) 0.0339(12) Uani 1 1 d . . .
H21A H 0.5176 0.6332 0.3083 0.051 Uiso 1 1 calc R . .
H21B H 0.6420 0.6998 0.3544 0.051 Uiso 1 1 calc R . .
H21C H 0.5368 0.6875 0.3963 0.051 Uiso 1 1 calc R . .
C22 C 0.7455(4) 0.1321(3) 0.4053(2) 0.0182(9) Uani 1 1 d . . .
C23 C 0.6798(4) 0.0441(4) 0.3517(3) 0.0243(10) Uani 1 1 d . A .
H23 H 0.6794 0.0427 0.2987 0.029 Uiso 1 1 calc R . .
C24 C 0.6145(4) -0.0420(4) 0.3753(3) 0.0291(11) Uani 1 1 d . . .
H24 H 0.5694 -0.1029 0.3390 0.035 Uiso 1 1 calc R A .
C25 C 0.6158(4) -0.0379(4) 0.4525(3) 0.0324(12) Uani 1 1 d . A .
H25 H 0.5701 -0.0959 0.4688 0.039 Uiso 1 1 calc R . .
C26 C 0.6826(4) 0.0494(4) 0.5065(3) 0.0273(11) Uani 1 1 d . . .
H26 H 0.6825 0.0504 0.5593 0.033 Uiso 1 1 calc R A .
C27 C 0.7498(4) 0.1355(4) 0.4838(2) 0.0210(9) Uani 1 1 d . A .
C28 C 0.8049(5) 0.2488(5) 0.6069(3) 0.0386(13) Uani 1 1 d . . .
H28A H 0.7226 0.2561 0.6041 0.058 Uiso 1 1 calc R . .
H28B H 0.8531 0.3203 0.6322 0.058 Uiso 1 1 calc R . .
H28C H 0.8280 0.1872 0.6366 0.058 Uiso 1 1 calc R . .
C29 C 1.0271(4) 0.4153(4) 0.4504(2) 0.0178(9) Uani 1 1 d . . .
H29 H 1.0451 0.3573 0.4161 0.021 Uiso 1 1 calc R . .
C30 C 0.9229(3) 0.4610(3) 0.4303(2) 0.0152(8) Uani 1 1 d . . .
C31 C 0.8955(4) 0.5451(3) 0.4793(2) 0.0175(9) Uani 1 1 d . . .
H31 H 0.8241 0.5758 0.4651 0.021 Uiso 1 1 calc R . .
C32 C 0.3967(4) 0.1044(5) 0.2434(3) 0.0344(12) Uani 1 1 d . A .
C33 C 0.3062(5) 0.0237(5) 0.2583(4) 0.0605(19) Uani 1 1 d . . .
H33A H 0.2634 0.0633 0.2914 0.091 Uiso 1 1 calc R A .
H33B H 0.3423 -0.0365 0.2841 0.091 Uiso 1 1 calc R . .
H33C H 0.2521 -0.0099 0.2095 0.091 Uiso 1 1 calc R . .
N3 N 0.5917(3) 0.7856(3) 0.0447(2) 0.0283(9) Uani 1 1 d . C .
N4 N 0.5070(4) 0.7867(4) 0.1631(3) 0.0467(12) Uani 1 1 d . . .
C34 C 0.5265(5) 0.8875(5) 0.0529(3) 0.0537(18) Uani 1 1 d . . .
H34A H 0.4551 0.8796 0.0107 0.064 Uiso 1 1 calc R . .
H34B H 0.5764 0.9582 0.0510 0.064 Uiso 1 1 calc R . .
C35 C 0.4944(5) 0.8913(6) 0.1314(4) 0.0566(18) Uani 1 1 d . . .
H35A H 0.5452 0.9542 0.1678 0.068 Uiso 1 1 calc R . .
H35B H 0.4127 0.9070 0.1250 0.068 Uiso 1 1 calc R . .
C36 C 0.5074(4) 0.6793(4) 0.0373(3) 0.0297(11) Uani 1 1 d . . .
H36A H 0.5501 0.6123 0.0422 0.036 Uiso 1 1 calc R . .
H36B H 0.4511 0.6672 -0.0136 0.036 Uiso 1 1 calc R . .
C37 C 0.4432(4) 0.6953(5) 0.1020(3) 0.0418(13) Uani 1 1 d . . .
H37A H 0.3640 0.7142 0.0805 0.050 Uiso 1 1 calc R . .
H37B H 0.4348 0.6234 0.1240 0.050 Uiso 1 1 calc R . .
C38 C 0.6870(4) 0.7922(4) 0.1173(2) 0.0274(10) Uani 1 1 d . . .
H38A H 0.7345 0.8679 0.1284 0.033 Uiso 1 1 calc R . .
H38B H 0.7389 0.7338 0.1109 0.033 Uiso 1 1 calc R . .
C39 C 0.6301(5) 0.7725(5) 0.1829(3) 0.0376(13) Uani 1 1 d . . .
H39A H 0.6383 0.6946 0.1955 0.045 Uiso 1 1 calc R . .
H39B H 0.6706 0.8268 0.2291 0.045 Uiso 1 1 calc R . .
N5 N 0.1626(7) 0.8732(7) 0.0843(4) 0.095(2) Uani 1 1 d . . .
C40 C 0.1046(7) 0.8083(8) 0.0392(4) 0.069(2) Uani 1 1 d . . .
C41 C 0.0302(7) 0.7256(10) -0.0168(4) 0.120(4) Uani 1 1 d . . .
H41A H -0.0173 0.6768 0.0080 0.180 Uiso 1 1 calc R . .
H41B H 0.0769 0.6793 -0.0431 0.180 Uiso 1 1 calc R . .
H41C H -0.0211 0.7630 -0.0544 0.180 Uiso 1 1 calc R . .
C42 C 0.6365(6) 0.7767(5) -0.0261(3) 0.0557(19) Uani 1 1 d D . .
H42A H 0.5701 0.7637 -0.0721 0.067 Uiso 1 1 calc R B 1
H42B H 0.6811 0.7110 -0.0275 0.067 Uiso 1 1 calc R B 1
Cl1 Cl 0.7280(3) 0.9033(2) -0.02796(12) 0.0488(8) Uani 0.771(6) 1 d PD C 1
Cl1A Cl 0.7807(9) 0.8643(8) -0.0155(4) 0.0488(8) Uani 0.229(6) 1 d PD C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I1 Cu1 65.9(4) . . ?
Cu2 Cl3 Cu1 69.5(7) . . ?
Cu2 I2 Cu1 61.446(17) . . ?
Cl2 Cu1 P1 120.1(3) . . ?
Cl2 Cu1 Cl3 99.6(7) . . ?
P1 Cu1 Cl3 108.2(6) . . ?
P1 Cu1 I3 116.80(4) . . ?
Cl3 Cu1 I3 111.0(6) . . ?
Cl2 Cu1 I1 99.8(5) . . ?
P1 Cu1 I1 105.1(4) . . ?
I3 Cu1 I1 111.3(4) . . ?
Cl2 Cu1 I2 114.8(3) . . ?
P1 Cu1 I2 112.07(4) . . ?
Cl3 Cu1 I2 98.6(6) . . ?
I3 Cu1 I2 108.74(3) . . ?
I1 Cu1 I2 101.7(4) . . ?
Cl2 Cu1 Cu2 146.7(3) . . ?
P1 Cu1 Cu2 90.26(3) . . ?
Cl3 Cu1 Cu2 54.4(6) . . ?
I3 Cu1 Cu2 152.89(3) . . ?
I1 Cu1 Cu2 55.7(4) . . ?
I2 Cu1 Cu2 58.015(17) . . ?
N2 Cu2 P2 116.08(11) . . ?
N2 Cu2 Cl3 107.2(7) . . ?
P2 Cu2 Cl3 116.9(6) . . ?
N2 Cu2 I1 106.7(4) . . ?
P2 Cu2 I1 114.1(4) . . ?
N2 Cu2 I2 107.06(11) . . ?
P2 Cu2 I2 106.36(4) . . ?
Cl3 Cu2 I2 101.8(6) . . ?
I1 Cu2 I2 105.9(4) . . ?
N2 Cu2 Cu1 151.36(11) . . ?
P2 Cu2 Cu1 92.54(3) . . ?
Cl3 Cu2 Cu1 56.1(6) . . ?
I1 Cu2 Cu1 58.4(4) . . ?
I2 Cu2 Cu1 60.540(18) . . ?
O1 P1 O3 96.57(15) . . ?
O1 P1 N1 97.57(16) . . ?
O3 P1 N1 101.61(16) . . ?
O1 P1 Cu1 118.17(11) . . ?
O3 P1 Cu1 119.87(11) . . ?
N1 P1 Cu1 118.60(12) . . ?
O5 P2 O7 98.07(14) . . ?
O5 P2 N1 103.79(16) . . ?
O7 P2 N1 96.93(16) . . ?
O5 P2 Cu2 118.04(11) . . ?
O7 P2 Cu2 118.84(11) . . ?
N1 P2 Cu2 117.42(12) . . ?
C1 O1 P1 129.3(3) . . ?
C6 O2 C7 117.3(4) . . ?
C8 O3 P1 123.0(3) . . ?
C13 O4 C14 117.2(4) . . ?
C15 O5 P2 120.3(2) . . ?
C20 O6 C21 117.1(3) . . ?
C22 O7 P2 115.0(2) . . ?
C27 O8 C28 117.5(4) . . ?
C30 N1 P2 120.6(3) . . ?
C30 N1 P1 119.2(3) . . ?
P2 N1 P1 119.83(19) . . ?
C32 N2 Cu2 166.8(4) . . ?
O1 C1 C2 123.9(4) . . ?
O1 C1 C6 115.1(4) . . ?
C2 C1 C6 121.0(4) . . ?
C1 C2 C3 119.1(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
O2 C6 C5 124.9(4) . . ?
O2 C6 C1 115.8(4) . . ?
C5 C6 C1 119.3(4) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 O3 122.8(4) . . ?
C9 C8 C13 121.7(4) . . ?
O3 C8 C13 115.5(4) . . ?
C8 C9 C10 118.9(5) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.3(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
O4 C13 C12 125.4(5) . . ?
O4 C13 C8 116.0(4) . . ?
C12 C13 C8 118.6(5) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.6(4) . . ?
C16 C15 O5 119.5(4) . . ?
C20 C15 O5 118.8(4) . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O6 C20 C19 126.7(4) . . ?
O6 C20 C15 114.9(4) . . ?
C19 C20 C15 118.4(4) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 O7 120.4(4) . . ?
C23 C22 C27 121.5(4) . . ?
O7 C22 C27 118.1(4) . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
O8 C27 C26 126.3(4) . . ?
O8 C27 C22 115.8(4) . . ?
C26 C27 C22 117.9(4) . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 119.6(4) 2_766 . ?
C31 C29 H29 120.2 2_766 . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 N1 120.1(4) . . ?
C29 C30 N1 118.9(4) . . ?
C30 C31 C29 119.5(4) . 2_766 ?
C30 C31 H31 120.3 . . ?
C29 C31 H31 120.3 2_766 . ?
N2 C32 C33 179.1(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C42 N3 C36 106.1(4) . . ?
C42 N3 C38 112.8(4) . . ?
C36 N3 C38 108.9(3) . . ?
C42 N3 C34 112.9(4) . . ?
C36 N3 C34 108.3(4) . . ?
C38 N3 C34 107.8(4) . . ?
C35 N4 C39 108.9(4) . . ?
C35 N4 C37 106.3(5) . . ?
C39 N4 C37 109.6(4) . . ?
N3 C34 C35 107.0(4) . . ?
N3 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
N3 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
N4 C35 C34 112.2(5) . . ?
N4 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
N4 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
N3 C36 C37 107.4(4) . . ?
N3 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
N3 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
N4 C37 C36 111.0(4) . . ?
N4 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
N4 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
N3 C38 C39 108.1(4) . . ?
N3 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
N3 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
N4 C39 C38 111.6(4) . . ?
N4 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
N4 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
N5 C40 C41 178.9(9) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 Cl1 110.3(4) . . ?
N3 C42 Cl1A 114.2(4) . . ?
N3 C42 H42A 109.6 . . ?
Cl1 C42 H42A 109.6 . . ?
Cl1A C42 H42A 126.5 . . ?
N3 C42 H42B 109.6 . . ?
Cl1 C42 H42B 109.6 . . ?
Cl1A C42 H42B 84.8 . . ?
H42A C42 H42B 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.525(18) . ?
I1 Cu1 2.603(18) . ?
Cl3 Cu2 2.42(3) . ?
Cl3 Cu1 2.47(3) . ?
I2 Cu2 2.6929(6) . ?
I2 Cu1 2.7644(7) . ?
I3 Cu1 2.5677(9) . ?
Cl2 Cu1 2.190(9) . ?
Cu1 P1 2.1903(11) . ?
Cu1 Cu2 2.7887(7) . ?
Cu2 N2 1.993(4) . ?
Cu2 P2 2.1835(11) . ?
P1 O1 1.614(3) . ?
P1 O3 1.623(3) . ?
P1 N1 1.693(3) . ?
P2 O5 1.623(3) . ?
P2 O7 1.637(3) . ?
P2 N1 1.675(3) . ?
O1 C1 1.381(5) . ?
O2 C6 1.360(5) . ?
O2 C7 1.413(5) . ?
O3 C8 1.396(5) . ?
O4 C13 1.354(6) . ?
O4 C14 1.413(6) . ?
O5 C15 1.402(5) . ?
O6 C20 1.354(5) . ?
O6 C21 1.428(5) . ?
O7 C22 1.396(5) . ?
O8 C27 1.358(5) . ?
O8 C28 1.429(5) . ?
N1 C30 1.456(5) . ?
N2 C32 1.130(6) . ?
C1 C2 1.385(6) . ?
C1 C6 1.394(6) . ?
C2 C3 1.403(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.371(7) . ?
C8 C13 1.397(6) . ?
C9 C10 1.405(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(7) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.369(6) . ?
C15 C20 1.395(6) . ?
C16 C17 1.391(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(6) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.383(6) . ?
C22 C27 1.400(6) . ?
C23 C24 1.387(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.387(5) 2_766 ?
C29 C30 1.391(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(6) . ?
C31 C29 1.387(5) 2_766 ?
C31 H31 0.9500 . ?
C32 C33 1.462(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N3 C42 1.485(6) . ?
N3 C36 1.508(6) . ?
N3 C38 1.511(5) . ?
N3 C34 1.517(7) . ?
N4 C35 1.436(8) . ?
N4 C39 1.455(7) . ?
N4 C37 1.472(7) . ?
C34 C35 1.541(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.536(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.516(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
N5 C40 1.111(9) . ?
C40 C41 1.404(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 Cl1 1.779(5) . ?
C42 Cl1A 1.873(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126644
